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Merge pull request #1262 from edoapra/jmol-fix

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NWChem: Open Source High-Performance Computational Chemistry 2026-03-19 15:22:05 -07:00 • committed by GitHub
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6 changed files with 55 additions and 13 deletions
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6
.github/workflows/docker_actions.yml vendored
View file

@ -35,7 +35,7 @@ jobs:
key: ${{ matrix.folder}}-${{ matrix.fc}}/${{ matrix.archs}}-nwchem-dockeractions-v002
- name: Qemu
id: qemu
uses: docker/setup-qemu-action@v3
uses: docker/setup-qemu-action@v4
with:
image: tonistiigi/binfmt:qemu-v8.1.5
- name: Available platforms
@ -43,7 +43,7 @@ jobs:
echo ${{ steps.qemu.outputs.platforms }}
docker images
- name: Set up Docker Buildx
uses: docker/setup-buildx-action@v3
uses: docker/setup-buildx-action@v4
with:
driver-opts: |
image=moby/buildkit:v0.18.2
@ -62,7 +62,7 @@ jobs:
run: |
echo "cache_hit=N" >> $GITHUB_ENV
- name: build_schedule
uses: docker/build-push-action@v6
uses: docker/build-push-action@v7
with:
push: false
context: ${{ matrix.folder }}

2
src/basis/basP.fh
View file

@ -234,6 +234,7 @@ c.. incore structures
integer bas_nassoc
logical bsactive
logical bas_spherical
logical bas_upcase
logical bas_any_gc
logical bas_any_sp_shell
c
@ -259,6 +260,7 @@ c......... above for each basis is stored ... below is in-core
& bas_spherical(nbasis_bsmx),
& bas_any_gc(nbasis_bsmx),
& bas_any_sp_shell(nbasis_bsmx),
L bas_upcase(nbasis_bsmx),
& bas_norm_id(nbasis_bsmx),
& angular_bs(nbasis_bsmx),
& nbfmax_bs(nbasis_bsmx),

26
src/basis/bas_input.F
View file

@ -12,7 +12,7 @@ c $Id$
c
c basis [<name>] [library [<standard set>] [file <filename>] \
c [spherical|cartesian] [segment||nosegment] [print|noprint]\
c [ecpset ecp_name] [soset so_name] [rel] [bse]
c [ecpset ecp_name] [soset so_name] [rel] [bse] [uppercase]
c
c tag library [tag in library] <standard set> [file <filename>]
c tag <shell type>
@ -53,23 +53,24 @@ c::passed
integer rtdb ! [input] handle to database
c::local
integer nopt
parameter (nopt = 13)
parameter (nopt = 14)
character*10 opts(nopt)
character*255 test, name, filename, standard
character*255 ecpname, soname
character*256 mydir
character*1000 errmsg
logical status, ospherical, osegment, oprint
logical status, ospherical, osegment, oprint, oupcase
logical o_add_ecpname, o_add_soname
logical oHas_Star
logical oIs_ecp, oIs_so, oIs_rel
integer ind, basis
logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy
external bas_add_ucnt_init, bas_set_spherical
logical bas_add_ucnt_init, bas_set_spherical, bas_add_ucnt_tidy,
B bas_set_upcase
external bas_add_ucnt_init, bas_set_spherical,bas_set_upcase
data opts /
& 'spherical', 'cartesian', 'segment', 'nosegment', 'library',
& 'file', 'print', 'noprint', 'ecpset', 'soset',
& 'version', 'rel','bse'/
& 'version', 'rel','bse', 'uppercase'/
c
ecpname = ' '
soname = ' '
@ -105,6 +106,7 @@ c
o_add_soname = .false. ! Default is to not associate a so name
oIs_rel = .false. ! Default is nonrelativistic
oHas_Star = .false. ! Default, not using star-tags
oupcase = .false. ! Default is do not upper case ouput
c
10 if (inp_a(test)) then
c
@ -122,7 +124,7 @@ c
endif
c
goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000,
& 1100,1200,1300) ind
& 1100,1200,1300,1400) ind
goto 10000
c
c spherical
@ -212,6 +214,13 @@ c
01300 continue
mydir='libraries.bse'
goto 10
c
c
c uppercase bs_tags
c
01400 continue
oupcase=.true.
goto 10
c
endif
c
@ -270,6 +279,9 @@ c
& BASIS_ERR)
if (.not. bas_set_spherical(basis, ospherical))
& call errquit
& (' bas_set_spherical failed ',911, BASIS_ERR)
if (.not. bas_set_upcase(basis, oupcase))
& call errquit
& (' bas_set_spherical failed ',911, BASIS_ERR)
call bas_input_body(basis, osegment, oIs_rel, oHas_Star)

9
src/basis/basis.F
View file

@ -330,6 +330,7 @@ c
bas_spherical(basis) = .false.
bas_any_gc(basis) = .false.
bas_any_sp_shell(basis) = .false.
bas_upcase = .false.
c
h_tmp = exndcf(H_exndcf,basis)
if (h_tmp .ne. -1) then
@ -549,6 +550,8 @@ c::-local
endif
enddo
dum_tag = bs_tags(i_tag,basis)
if (bas_upcase(basis)) call inp_ucase(dum_tag)
tmp1 = inp_strlen(bs_stdname(i_tag,basis))
if (tmp1 .lt. (30-1)) then
tmp2 = (30-tmp1)/2
@ -663,6 +666,7 @@ c:: local
*. . . . . . . . . . . ! Room for tag+space+(+element+) = 16+1+1+16+1
character*35 buffer
character*12 polynomial
character*16 case_tag
c
#include "bas_exndcf.fh"
#include "ecpso_sfnP.fh"
@ -723,8 +727,11 @@ c
$ atn)) then
len_tag = inp_strlen(bs_tags(i,basis))
len_ele = inp_strlen(element)
case_tag=bs_tags(i,basis)
if (bas_upcase(basis)) call inp_ucase(case_tag)
write(buffer,'(a,'' ('',a,'')'')')
$ bs_tags(i,basis)(1:len_tag), element(1:len_ele)
$ case_tag(1:len_tag), element(1:len_ele)
else
buffer = bs_tags(i,basis)
endif

21
src/basis/basisP.F
View file

@ -513,3 +513,24 @@ c
endif
endif
end
logical function bas_set_upcase(basisin, oupcase)
implicit none
#include "nwc_const.fh"
#include "basP.fh"
#include "basdeclsP.fh"
c
integer basisin ! [input] basis set handle
logical oupcase ! [input] logical for upcase setting
c
integer basis
c
bas_set_upcase = .false.
c
basis = basisin + BASIS_HANDLE_OFFSET
if (oupcase) then
bas_upcase(basis) = .true.
else
bas_upcase(basis) = .false.
endif
bas_set_upcase = .true.
end

4
src/libext/scalapack/build_scalapa.sh
View file

@ -10,7 +10,7 @@ source ../libext_utils/cmake.sh
cd $myscalapwd
if [[ -z "${MPIF90}" ]]; then
if [[ "$FC" = "ftn" ]] ; then
if [[ "$FC" = "_ftn" ]] ; then
MPIF90="ftn"
MPICC="cc"
else
@ -70,7 +70,7 @@ if [[ ! -z "${BUILD_MPICH}" ]]; then
fi
echo LDFLAGS for hwloc is $LDFLAGS
fi
if [[ "$FC" = "ftn" ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
if [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
get_cmake_master
else
if [[ -z "${CMAKE}" ]]; then